1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine

C18H22N2 — CID 166547958

IUPAC1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCCCc2c(C#CC3(C)CC3)cccc21
InChIInChI=1S/C18H22N2/c1-14(19)20-13-4-3-7-16-15(6-5-8-17(16)20)9-10-18(2)11-12-18/h5-6,8,19H,3-4,7,11-13H2,1-2H3/b19-14+
InChIKeyJVUJPHGZBSWNIA-XMHGGMMESA-N
MW266.39 g/mol
LogP3.98
Rot. Bonds

About 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine

1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine (PubChem CID 166547958) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine
PubChem CID166547958
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCCCc2c(C#CC3(C)CC3)cccc21
InChIInChI=1S/C18H22N2/c1-14(19)20-13-4-3-7-16-15(6-5-8-17(16)20)9-10-18(2)11-12-18/h5-6,8,19H,3-4,7,11-13H2,1-2H3/b19-14+
InChIKeyJVUJPHGZBSWNIA-XMHGGMMESA-N
XLogP3.98
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine?
The IUPAC name of 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine (CID 166547958) is 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine.
What is the SMILES notation for 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine?
The canonical SMILES for 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine is [H]/N=C(\C)N1CCCCc2c(C#CC3(C)CC3)cccc21.
What is the InChIKey of 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine?
The InChIKey is JVUJPHGZBSWNIA-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N2/c1-14(19)20-13-4-3-7-16-15(6-5-8-17(16)20)9-10-18(2)11-12-18/h5-6,8,19H,3-4,7,11-13H2,1-2H3/b19-14+.
What are the key properties of 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine?
1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine has a molecular weight of 266.39 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine is sourced from PubChem (CID 166547958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).